(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate

C14H13F3N2O2 — CID 121232152

IUPAC(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
SMILESNCc1cccc(-[n+]2ccccc2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N2.C2HF3O2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;3-2(4,5)1(6)7/h1-9H,10,13H2;(H,6,7)/q+1;/p-1
InChIKeyZCUKQCBHSMBKDP-UHFFFAOYSA-M
MW298.26 g/mol
LogP0.72
Rot. Bonds2

About (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate

(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate (PubChem CID 121232152) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
PubChem CID121232152
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
SMILESNCc1cccc(-[n+]2ccccc2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N2.C2HF3O2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;3-2(4,5)1(6)7/h1-9H,10,13H2;(H,6,7)/q+1;/p-1
InChIKeyZCUKQCBHSMBKDP-UHFFFAOYSA-M
XLogP0.72
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-pyridin-1-ium-1-ylphenyl)methanamine
CID 121232150
(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
CID 121232149
(4-pyridin-1-ium-1-ylphenyl)methanamine
CID 54776304
(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
CID 169432918
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197
[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
CID 67958017
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]methanamine
CID 130564880
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate
CID 160520919
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
phenylmethanamine
CID 19864074

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate?
The IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate (CID 121232152) is (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate.
What is the SMILES notation for (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate?
The canonical SMILES for (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate is NCc1cccc(-[n+]2ccccc2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate?
The InChIKey is ZCUKQCBHSMBKDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.C2HF3O2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;3-2(4,5)1(6)7/h1-9H,10,13H2;(H,6,7)/q+1;/p-1.
What are the key properties of (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate?
(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate has a molecular weight of 298.26 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 121232152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).